[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate

C38H26Br2N2O4 — CID 46501628

IUPAC[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(OC(=O)/C=C/c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C38H26Br2N2O4/c39-31-15-5-27(6-16-31)13-23-37(43)45-33-19-9-29(10-20-33)25-41-35-3-1-2-4-36(35)42-26-30-11-21-34(22-12-30)46-38(44)24-14-28-7-17-32(40)18-8-28/h1-26H/b23-13+,24-14+,41-25+,42-26+
InChIKeyYHQASAQARSGKNI-FUDJOAFKSA-N
MW734.44 g/mol
LogP9.95
Rot. Bonds10

About [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate

[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 46501628) has the molecular formula C38H26Br2N2O4 and a molecular weight of 734.44 g/mol. Its IUPAC name is [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID46501628
Molecular FormulaC38H26Br2N2O4
Molecular Weight734.44 g/mol
Exact Mass732.03
IUPAC Name[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(OC(=O)/C=C/c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C38H26Br2N2O4/c39-31-15-5-27(6-16-31)13-23-37(43)45-33-19-9-29(10-20-33)25-41-35-3-1-2-4-36(35)42-26-30-11-21-34(22-12-30)46-38(44)24-14-28-7-17-32(40)18-8-28/h1-26H/b23-13+,24-14+,41-25+,42-26+
InChIKeyYHQASAQARSGKNI-FUDJOAFKSA-N
XLogP9.95
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.44
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 167564402
[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824167
4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824130
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6087845
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 46501628) is [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(OC(=O)/C=C/c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is YHQASAQARSGKNI-FUDJOAFKSA-N. The full InChI is InChI=1S/C38H26Br2N2O4/c39-31-15-5-27(6-16-31)13-23-37(43)45-33-19-9-29(10-20-33)25-41-35-3-1-2-4-36(35)42-26-30-11-21-34(22-12-30)46-38(44)24-14-28-7-17-32(40)18-8-28/h1-26H/b23-13+,24-14+,41-25+,42-26+.
What are the key properties of [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 734.44 g/mol, XLogP of 9.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 46501628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).